MMsINC Database Search


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MMsINC code: MMs01503045

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1ccc(OC(=O)Cc2c3c(oc2)cc(cc3)C)cc1

InChI:

InChI=1/C17H13BrO3/c1-11-2-7-15-12(10-20-16(15)8-11)9-17(19)21-14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5113 kcal/mol

Physical Properties
Molecular Weight: 345.192 g/mol	logS: -6.57005	SlogP: 4.65179	Reactive groups: 0

Topological Properties
Globularity: 0.0829415	Sterimol/B1: 2.77722	Sterimol/B2: 3.30188	Sterimol/B3: 4.30754
Sterimol/B4: 6.88585	Sterimol/L: 16.5242

Surface and Volume Properties
Accessible surface: 555.774	Positive charged surface: 259.834	Negative charged surface: 292.622	Volume: 287.75
Hydrophobic surface: 515.648	Hydrophilic surface: 40.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.